tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate

C16H24N2O4 — CID 107248143

IUPACtert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC1COc2cc(O)ccc21
InChIInChI=1S/C16H24N2O4/c1-10(8-17-15(20)22-16(2,3)4)18-13-9-21-14-7-11(19)5-6-12(13)14/h5-7,10,13,18-19H,8-9H2,1-4H3,(H,17,20)
InChIKeyVDDCTBQHRIPJBK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate

tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate (PubChem CID 107248143) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate
PubChem CID107248143
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC1COc2cc(O)ccc21
InChIInChI=1S/C16H24N2O4/c1-10(8-17-15(20)22-16(2,3)4)18-13-9-21-14-7-11(19)5-6-12(13)14/h5-7,10,13,18-19H,8-9H2,1-4H3,(H,17,20)
InChIKeyVDDCTBQHRIPJBK-UHFFFAOYSA-N
XLogP2.33
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate (CID 107248143) is tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NC1COc2cc(O)ccc21.
What is the InChIKey of tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate?
The InChIKey is VDDCTBQHRIPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(8-17-15(20)22-16(2,3)4)18-13-9-21-14-7-11(19)5-6-12(13)14/h5-7,10,13,18-19H,8-9H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate?
tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate is sourced from PubChem (CID 107248143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).